Natural Product: ENC003007

NPs Basic Information

Download MOL File
Name
Cochlioquinone E
Molecular Formula C28H40O7
IUPAC Name*
(1S,3R,4aR,6aR,12aR,12bS)-1-hydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-9-[(2S,4S)-4-methyl-3-oxohexan-2-yl]-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthene-8,11-dione
SMILES
CC[C@H](C)C(=O)[C@@H](C)C1=CC(=O)C2=C(C1=O)O[C@@]3(CC[C@@H]4[C@@]([C@H]3C2)([C@H](C[C@@H](O4)C(C)(C)O)O)C)C
InChI
InChI=1S/C28H40O7/c1-8-14(2)23(31)15(3)16-11-18(29)17-12-19-27(6,35-25(17)24(16)32)10-9-21-28(19,7)20(30)13-22(34-21)26(4,5)33/h11,14-15,19-22,30,33H,8-10,12-13H2,1-7H3/t14-,15-,19-,20-,21+,22+,27+,28-/m0/s1
InChIKey
HXPBRLMQASJJQR-YRDJGWMFSA-N
Synonyms
COCHLIOQUINONE E; CHEMBL2288172
CAS NA
PubChem CID 76312972
ChEMBL ID CHEMBL2288172
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Oxanes
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Oxanes

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 488.6 ALogp: 2.9
HBD: 2 HBA: 7
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 110.0 Aromatic Rings: 4
Heavy Atoms: 35 QED Weighted: 0.558

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.78 MDCK Permeability: 0.00001580
Pgp-inhibitor: 0.91 Pgp-substrate: 0.495
Human Intestinal Absorption (HIA): 0.013 20% Bioavailability (F20%): 0.245
30% Bioavailability (F30%): 0.023

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.415 Plasma Protein Binding (PPB): 97.90%
Volume Distribution (VD): 1.334 Fu: 2.18%

ADMET: Metabolism

CYP1A2-inhibitor: 0.042 CYP1A2-substrate: 0.591
CYP2C19-inhibitor: 0.04 CYP2C19-substrate: 0.646
CYP2C9-inhibitor: 0.24 CYP2C9-substrate: 0.535
CYP2D6-inhibitor: 0.209 CYP2D6-substrate: 0.184
CYP3A4-inhibitor: 0.399 CYP3A4-substrate: 0.681

ADMET: Excretion

Clearance (CL): 8.973 Half-life (T1/2): 0.583

ADMET: Toxicity

hERG Blockers: 0.272 Human Hepatotoxicity (H-HT): 0.496
Drug-inuced Liver Injury (DILI): 0.024 AMES Toxicity: 0.019
Rat Oral Acute Toxicity: 0.26 Maximum Recommended Daily Dose: 0.959
Skin Sensitization: 0.703 Carcinogencity: 0.024
Eye Corrosion: 0.003 Eye Irritation: 0.033
Respiratory Toxicity: 0.938
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC002924 0.788 D0W2EK 0.272
ENC003638 0.786 D02IQY 0.247
ENC002674 0.691 D06IIB 0.246
ENC003011 0.614 D04QNO 0.243
ENC005797 0.600 D0Y7IU 0.243
ENC002182 0.561 D0F7NQ 0.242
ENC004572 0.561 D02JNM 0.241
ENC000943 0.540 D0P0HT 0.241
ENC003006 0.500 D0I5DS 0.239
ENC004573 0.496 D0D2TN 0.239
*Note: the compound similarity was calculated by RDKIT.